4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid

C9H9NO2S — CID 145106601

IUPAC4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid
SMILES[H]/N=C/C=C\c1cc(C(=O)O)sc1C
InChIInChI=1S/C9H9NO2S/c1-6-7(3-2-4-10)5-8(13-6)9(11)12/h2-5,10H,1H3,(H,11,12)/b3-2-,10-4+
InChIKeyNRFCCPGSZWLUTC-RVQAKMSSSA-N
MW195.24 g/mol
LogP2.42
Rot. Bonds3

About 4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid

4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 145106601) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid
PubChem CID145106601
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid
SMILES[H]/N=C/C=C\c1cc(C(=O)O)sc1C
InChIInChI=1S/C9H9NO2S/c1-6-7(3-2-4-10)5-8(13-6)9(11)12/h2-5,10H,1H3,(H,11,12)/b3-2-,10-4+
InChIKeyNRFCCPGSZWLUTC-RVQAKMSSSA-N
XLogP2.42
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid (CID 145106601) is 4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid is [H]/N=C/C=C\c1cc(C(=O)O)sc1C.
What is the InChIKey of 4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is NRFCCPGSZWLUTC-RVQAKMSSSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-6-7(3-2-4-10)5-8(13-6)9(11)12/h2-5,10H,1H3,(H,11,12)/b3-2-,10-4+.
What are the key properties of 4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid?
4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 195.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 145106601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).